IBI is not able to reproduce the Target RDF for some interaction in the system

[Sanjeet Singh]

Hello Christoph,

I am working on a Polymer-Water system and polymer is the bulk entity of my system. 

I am trying to get the CG non-bonded potential for the Polymer-Water system using IBI. I have 10 different types of interaction in my system. And IBI is not able to reproduce the RDF for the Water-Water interaction and Polymer-Water interaction. I mean it is converging to a certain extent only. And the CG potential I am getting is unstable, especially for the Water-Water interaction. I am working on this, but not able to figure this out.

I am hereby attaching the settings.xml file. Bead4 corresponds to water. Bead1 and Bead3 correspond to the terminal bead of the polymer. Bead2 corresponds to the internal bead of the polymer. 

Can you please look into this.

Thank you.

Sanjeet

 

[Christoph Junghans]

As far as I can see there is nothing wrong with your settings file. I
would try to update the water-water interactions only for a while
(~100 iterations). Or if possible scale the system up to have more
water molecules in it.

Christoph

>
> Thank you.
>
> Sanjeet
>
>
>
>
>
>
>
> --
> Join us on Slack: https://join.slack.com/t/votca/signup
> ---
> You received this message because you are subscribed to the Google Groups "votca" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to votca+un...@googlegroups.com.
> To view this discussion on the web visit https://groups.google.com/d/msgid/votca/afc6c6cd-941d-4b81-8797-4ac59da3dd86n%40googlegroups.com.



--
Christoph Junghans
Web: http://www.compphys.de